Materials Data on NaV(OF)2 by Materials Project

Dataset · Sat Nov 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1193729· OSTI ID:1193729

NaV(OF)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to one O2- and five F1- atoms to form edge-sharing NaOF5 octahedra. The Na–O bond length is 2.38 Å. There are a spread of Na–F bond distances ranging from 2.29–2.41 Å. V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.62–1.92 Å. There is one shorter (1.89 Å) and one longer (1.94 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1193729
• Report Number(s): mp-18953
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Na-O-V
NaV(OF)2
crystal structure